Details of the Drug

General Information of Drug (ID: DMOMI91)

Drug Name
AcAsp-Glu-Met-Glu-Cha-Cys
Synonyms
CHEMBL64867; AcAsp-Glu-Met-Glu-Cha-Cys; AC1LAAJ4; BDBM50096409; AcAsp-Glu-Met-Glu-Nal(2-naphthylalanine)-Cys; Ac-L-Asp-L-Glu-L-Met-L-Glu-3-(2-Naphthyl)-L-Ala-L-Cys-OH; (R)-2-[(S)-2-((S)-2-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propanoylamino)-4-carboxy-butanoylamino]-4-methylsulfanyl-butanoylamino}-4-carboxy-butanoylamino)-3-naphthalen-2-yl-propanoylamino]-3-mercapto-propionic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 864.9
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 26
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C37H48N6O14S2
IUPAC Name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C37H48N6O14S2/c1-19(44)38-27(17-31(49)50)36(55)40-23(9-11-29(45)46)32(51)41-25(13-14-59-2)34(53)39-24(10-12-30(47)48)33(52)42-26(35(54)43-28(18-58)37(56)57)16-20-7-8-21-5-3-4-6-22(21)15-20/h3-8,15,23-28,58H,9-14,16-18H2,1-2H3,(H,38,44)(H,39,53)(H,40,55)(H,41,51)(H,42,52)(H,43,54)(H,45,46)(H,47,48)(H,49,50)(H,56,57)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
FCGQLGIFPLXKQV-QUQVWLGBSA-N
Cross-matching ID
PubChem CID
484573
TTD ID
D0HT2D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hepatitis C virus NS3 helicase (HCV NS3) TTWXB3E POLG_HCV1 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibition of hepatitis C virus NS3 protease activity by product-based peptides is dependent on helicase domain. Bioorg Med Chem Lett. 2001 Jan 22;11(2):203-6.